More tests, small performance tweaks and synchronization with the paper

aalto-ics-kepaco / msms_rt_ssvm

Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.

MIT License

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More tests, small performance tweaks and synchronization with the paper #16

Closed bachi55 closed 3 years ago

bachi55 commented 3 years ago

implementation of the node and edge score computation now follows the paper
added more tests
removed parallel line-search due to bad performance